(2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate

C126H160Cl2N18O13+2 — CID 157369266

About (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate

(2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate (PubChem CID 157369266) has the molecular formula C126H160Cl2N18O13+2 and a molecular weight of 2205.68 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate
• PubChem CID: 157369266
• Molecular Formula: C126H160Cl2N18O13+2
• Molecular Weight: 2205.68 g/mol
• Exact Mass: 2203.18
• IUPAC Name: (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)NC4C(CO)OC(n5cnc6c(N(C)C)ncnc65)C4O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCOC=O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.COc1ccc(C[C@H](N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1
• InChI: InChI=1S/C63H78ClN9O6.C41H52ClN2O2.C22H29N7O5/c1-9-10-17-35-71-48-24-15-13-22-45(48)62(2,3)51(71)33-29-42-20-19-21-43(54(42)64)30-34-52-63(4,5)46-23-14-16-25-49(46)72(52)36-18-11-12-26-53(75)68-47(37-41-27-31-44(78-8)32-28-41)60(77)69-55-50(38-74)79-61(57(55)76)73-40-67-56-58(70(6)7)65-39-66-59(56)73;1-6-7-13-27-43-35-21-11-9-19-33(35)40(2,3)37(43)25-23-31-17-16-18-32(39(31)42)24-26-38-41(4,5)34-20-10-12-22-36(34)44(38)28-14-8-15-29-46-30-45;1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h13-16,22-25,27-34,39-40,47,50,55,57,61,74,76H,9-12,17-21,26,35-38H2,1-8H3,(H-,68,69,75,77);9-12,19-26,30H,6-8,13-18,27-29H2,1-5H3;4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/q;+1;/p+1/t47-,50?,55?,57?,61?;;14-,15?,16?,18?,22?/m0.0/s1
• InChIKey: QWWPNQHKJAXAQC-KEOYYULVSA-O
• XLogP: 19.68
• TPSA: 363.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 44
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2205.68
LogP ≤ 5	19.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate?

The IUPAC name of (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate (CID 157369266) is (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate.

What is the SMILES notation for (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate?

The canonical SMILES for (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate is CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)NC4C(CO)OC(n5cnc6c(N(C)C)ncnc65)C4O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCOC=O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.COc1ccc(C[C@H](N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.

What is the InChIKey of (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate?

The InChIKey is QWWPNQHKJAXAQC-KEOYYULVSA-O. The full InChI is InChI=1S/C63H78ClN9O6.C41H52ClN2O2.C22H29N7O5/c1-9-10-17-35-71-48-24-15-13-22-45(48)62(2,3)51(71)33-29-42-20-19-21-43(54(42)64)30-34-52-63(4,5)46-23-14-16-25-49(46)72(52)36-18-11-12-26-53(75)68-47(37-41-27-31-44(78-8)32-28-41)60(77)69-55-50(38-74)79-61(57(55)76)73-40-67-56-58(70(6)7)65-39-66-59(56)73;1-6-7-13-27-43-35-21-11-9-19-33(35)40(2,3)37(43)25-23-31-17-16-18-32(39(31)42)24-26-38-41(4,5)34-20-10-12-22-36(34)44(38)28-14-8-15-29-46-30-45;1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h13-16,22-25,27-34,39-40,47,50,55,57,61,74,76H,9-12,17-21,26,35-38H2,1-8H3,(H-,68,69,75,77);9-12,19-26,30H,6-8,13-18,27-29H2,1-5H3;4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/q;+1;/p+1/t47-,50?,55?,57?,61?;;14-,15?,16?,18?,22?/m0.0/s1.

What are the key properties of (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate?

(2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate has a molecular weight of 2205.68 g/mol, XLogP of 19.68, 44 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[(2S)-1-[[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide;5-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]pentyl formate is sourced from PubChem (CID 157369266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).